N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C23H23ClFN5O3 — CID 46293020

IUPACN-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C23H23ClFN5O3/c1-4-30-14(3)17(13(2)29-30)11-26-23(27-16-6-7-19(25)18(24)10-16)28-22(31)15-5-8-20-21(9-15)33-12-32-20/h5-10H,4,11-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyAHPKYSNCPSDRPE-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.44
Rot. Bonds5

About N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46293020) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46293020
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC NameN-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C23H23ClFN5O3/c1-4-30-14(3)17(13(2)29-30)11-26-23(27-16-6-7-19(25)18(24)10-16)28-22(31)15-5-8-20-21(9-15)33-12-32-20/h5-10H,4,11-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyAHPKYSNCPSDRPE-UHFFFAOYSA-N
XLogP4.44
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(3,4-dimethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293024
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methoxyphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293004
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-chloro-4-fluorobenzamide
CID 50773278
ethyl 4-[[N-(3,4-difluorobenzoyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]benzoate
CID 46293098
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293082
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide
CID 46293319
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294482
N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293217
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 46292972
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 46293020) is N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is CCn1nc(C)c(C/N=C(\NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AHPKYSNCPSDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-4-30-14(3)17(13(2)29-30)11-26-23(27-16-6-7-19(25)18(24)10-16)28-22(31)15-5-8-20-21(9-15)33-12-32-20/h5-10H,4,11-12H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46293020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).